Chemical Properties of 1,4-Butanediol, dibenzoate (CAS 19224-27-2)

InChI

InChI=1S/C18H18O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

InChI Key

YHOWYTOWCBNTHB-UHFFFAOYSA-N

Formula

C18H18O4

SMILES

O=C(OCCCCOC(=O)c1ccccc1)c1ccccc1

Molecular Weight¹

298.33

CAS

19224-27-2

Other Names

• 1,4-Butylene glycol dibenzoate
• Benzoic acid, butylene ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8315		Relay (1.0) Calculated Property
ΔfG°	-295.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-522.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.20	kJ/mol	Joback Calculated Property
ΔvapH°	106.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-4.53		Relay (1.0) Calculated Property
logPoct/wat	3.481		Crippen Calculated Property
McVol	231.840	ml/mol	McGowan Calculated Property
Pc	1933.83	kPa	Joback Calculated Property
Inp	[2372.00; 2372.00]
Inp	2372.00		NIST
Inp	2372.00		NIST
Tboil	647.64	K	Relay (1.0) Calculated Property
Tc	889.61	K	Relay (1.0) Calculated Property
Tfus	321.52	K	Relay (1.0) Calculated Property
Vc	0.861	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[305.49; 727.13]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.04660e+01
Coefficient B			1.44640e+00
Coefficient C			-8.28600e-04
Coefficient D			1.39800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.49	J/mol×K	273.00	Calculated Property
Cp,gas	383.72	J/mol×K	353.78	Calculated Property
Cp,gas	453.08	J/mol×K	434.56	Calculated Property
Cp,gas	513.99	J/mol×K	515.33	Calculated Property
Cp,gas	566.92	J/mol×K	596.11	Calculated Property
Cp,gas	612.30	J/mol×K	676.89	Calculated Property
Cp,gas	650.56	J/mol×K	757.67	Calculated Property
Cp,gas	682.16	J/mol×K	838.44	Calculated Property
Cp,gas	707.54	J/mol×K	919.22	Calculated Property
Cp,gas	727.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011160; 0.0000846]	Pa×s	[430.12; 704.03]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.34278e+01
Coefficient B			2.85160e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			430.12
Temperature range, max.			704.03
η	0.0011160	Pa×s	430.12	Calculated Property
η	0.0007201	Pa×s	460.55	Calculated Property
η	0.0004906	Pa×s	490.99	Calculated Property
η	0.0003495	Pa×s	521.42	Calculated Property
η	0.0002585	Pa×s	551.86	Calculated Property
η	0.0001973	Pa×s	582.29	Calculated Property
η	0.0001547	Pa×s	612.73	Calculated Property
η	0.0001241	Pa×s	643.16	Calculated Property
η	0.0001016	Pa×s	673.60	Calculated Property
η	0.0000846	Pa×s	704.03	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Butanediol, dibenzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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